REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bx9_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGE IEGTPCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 V N 0.912 120.825 119.914 -0.001 0.000 2.255 2 V HA -0.014 4.106 4.120 -0.000 0.000 0.247 2 V C 0.920 177.013 176.094 -0.002 0.000 1.051 2 V CA 2.186 64.485 62.300 -0.003 0.000 1.018 2 V CB -0.278 31.542 31.823 -0.006 0.000 0.641 2 V HN 0.722 nan 8.190 nan 0.000 0.445 3 I N -0.267 120.303 120.570 -0.000 0.000 2.439 3 I HA 0.727 4.897 4.170 -0.000 0.000 0.283 3 I C -0.264 175.857 176.117 0.006 0.000 1.023 3 I CA -0.670 60.632 61.300 0.003 0.000 1.100 3 I CB 1.211 39.212 38.000 0.002 0.000 1.238 3 I HN 0.119 nan 8.210 nan 0.000 0.445 4 A N 4.908 127.732 122.820 0.007 0.000 2.298 4 A HA 0.548 4.868 4.320 -0.000 0.000 0.302 4 A C 1.067 178.658 177.584 0.011 0.000 1.177 4 A CA -0.178 51.864 52.037 0.008 0.000 0.912 4 A CB 0.676 19.680 19.000 0.007 0.000 1.331 4 A HN 0.778 nan 8.150 nan 0.000 0.504 5 T N 0.259 114.820 114.554 0.011 0.000 2.746 5 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 5 T C 1.007 175.716 174.700 0.015 0.000 1.039 5 T CA 1.985 64.093 62.100 0.014 0.000 1.142 5 T CB -0.332 68.543 68.868 0.012 0.000 0.866 5 T HN 0.622 nan 8.240 nan 0.000 0.444 6 D N 1.006 121.413 120.400 0.012 0.000 2.310 6 D HA -0.053 4.586 4.640 -0.000 0.000 0.212 6 D C 1.490 177.798 176.300 0.013 0.000 0.965 6 D CA 0.662 54.669 54.000 0.012 0.000 0.879 6 D CB -0.245 40.560 40.800 0.009 0.000 0.921 6 D HN 0.337 nan 8.370 nan 0.000 0.510 7 D N -0.775 119.633 120.400 0.014 0.000 2.323 7 D HA 0.043 4.683 4.640 -0.000 0.000 0.209 7 D C 1.980 178.293 176.300 0.022 0.000 0.973 7 D CA 0.271 54.280 54.000 0.015 0.000 0.874 7 D CB 0.341 41.148 40.800 0.012 0.000 0.930 7 D HN 0.280 nan 8.370 nan 0.000 0.521 8 L N -0.254 120.984 121.223 0.024 0.000 2.467 8 L HA 0.261 4.601 4.340 -0.000 0.000 0.213 8 L C 0.280 177.172 176.870 0.037 0.000 1.053 8 L CA 0.379 55.239 54.840 0.033 0.000 0.847 8 L CB 0.346 42.424 42.059 0.031 0.000 1.075 8 L HN -0.192 nan 8.230 nan 0.000 0.479 9 E N -0.203 120.014 120.200 0.029 0.000 2.317 9 E HA 0.535 4.885 4.350 -0.000 0.000 0.270 9 E C -1.374 175.238 176.600 0.020 0.000 0.885 9 E CA -0.629 55.787 56.400 0.027 0.000 0.760 9 E CB 3.270 32.985 29.700 0.025 0.000 1.227 9 E HN -0.246 nan 8.360 nan 0.000 0.434 10 V N 1.256 121.180 119.914 0.018 0.000 2.630 10 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 10 V C 0.020 176.120 176.094 0.011 0.000 1.046 10 V CA -0.919 61.389 62.300 0.012 0.000 0.934 10 V CB 1.663 33.492 31.823 0.009 0.000 1.003 10 V HN 0.857 nan 8.190 nan 0.000 0.451 11 A N 2.605 125.430 122.820 0.009 0.000 2.492 11 A HA 0.245 4.565 4.320 -0.000 0.000 0.254 11 A C 0.423 178.010 177.584 0.006 0.000 1.091 11 A CA 0.050 52.092 52.037 0.007 0.000 0.768 11 A CB -0.224 18.779 19.000 0.006 0.000 1.028 11 A HN 1.102 nan 8.150 nan 0.000 0.498 12 C N 6.109 125.413 119.300 0.006 0.000 2.653 12 C HA 0.373 4.833 4.460 -0.000 0.000 0.421 12 C C -0.305 174.687 174.990 0.003 0.000 1.334 12 C CA -0.887 58.133 59.018 0.004 0.000 1.885 12 C CB 0.113 27.856 27.740 0.005 0.000 2.645 12 C HN 0.790 nan 8.230 nan 0.000 0.601 13 P HA -0.035 nan 4.420 nan 0.000 0.219 13 P C 1.356 178.656 177.300 0.001 0.000 1.154 13 P CA 1.222 64.323 63.100 0.001 0.000 0.826 13 P CB 0.083 31.783 31.700 -0.000 0.000 0.795 14 K N 1.171 121.571 120.400 0.001 0.000 1.978 14 K HA -0.151 4.169 4.320 -0.000 0.000 0.214 14 K C 2.041 178.641 176.600 0.001 0.000 1.049 14 K CA 2.400 58.688 56.287 0.001 0.000 0.939 14 K CB -1.294 31.206 32.500 0.000 0.000 0.721 14 K HN 0.286 nan 8.250 nan 0.000 0.441 15 C N 0.092 119.393 119.300 0.002 0.000 2.696 15 C HA 0.341 4.801 4.460 -0.000 0.000 0.264 15 C C -0.096 174.896 174.990 0.003 0.000 1.288 15 C CA -0.106 58.914 59.018 0.002 0.000 1.717 15 C CB -0.767 26.975 27.740 0.003 0.000 1.893 15 C HN 0.601 nan 8.230 nan 0.000 0.577 16 E N 0.668 120.870 120.200 0.003 0.000 2.791 16 E HA -0.329 4.021 4.350 -0.000 0.000 0.271 16 E C 0.714 177.317 176.600 0.004 0.000 1.044 16 E CA 1.003 57.405 56.400 0.003 0.000 0.814 16 E CB -1.613 28.089 29.700 0.003 0.000 1.400 16 E HN 0.899 nan 8.360 nan 0.000 0.423 17 R N -2.703 117.800 120.500 0.005 0.000 3.004 17 R HA -0.232 4.108 4.340 -0.000 0.000 0.465 17 R C 1.388 177.691 176.300 0.005 0.000 0.527 17 R CA 1.229 57.333 56.100 0.006 0.000 1.419 17 R CB -1.762 28.541 30.300 0.006 0.000 2.058 17 R HN 0.331 nan 8.270 nan 0.000 0.353 18 A N 0.256 123.078 122.820 0.005 0.000 2.067 18 A HA 0.350 4.670 4.320 -0.000 0.000 0.217 18 A C 1.760 179.347 177.584 0.005 0.000 1.156 18 A CA 1.790 53.830 52.037 0.004 0.000 0.683 18 A CB -0.239 18.763 19.000 0.004 0.000 0.808 18 A HN 1.146 nan 8.150 nan 0.000 0.455 19 G N -1.421 107.382 108.800 0.005 0.000 2.189 19 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 19 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 19 G C 0.037 174.940 174.900 0.005 0.000 0.975 19 G CA 0.721 45.825 45.100 0.006 0.000 0.644 19 G HN 0.699 nan 8.290 nan 0.000 0.537 20 E N -0.404 119.799 120.200 0.004 0.000 2.290 20 E HA 0.513 4.863 4.350 -0.000 0.000 0.274 20 E C -0.474 176.128 176.600 0.003 0.000 0.889 20 E CA -1.028 55.374 56.400 0.003 0.000 0.760 20 E CB 0.927 30.629 29.700 0.003 0.000 1.206 20 E HN 0.027 nan 8.360 nan 0.000 0.419 21 I N 5.306 125.878 120.570 0.002 0.000 2.316 21 I HA 0.043 4.213 4.170 -0.000 0.000 0.286 21 I C 0.157 176.275 176.117 0.002 0.000 1.107 21 I CA 0.011 61.312 61.300 0.002 0.000 1.219 21 I CB -0.293 37.708 38.000 0.001 0.000 1.455 21 I HN 0.767 nan 8.210 nan 0.000 0.498 22 E N 4.133 124.334 120.200 0.002 0.000 2.131 22 E HA -0.310 4.040 4.350 -0.000 0.000 0.166 22 E C 0.759 177.360 176.600 0.002 0.000 1.514 22 E CA 0.807 57.208 56.400 0.002 0.000 0.646 22 E CB -1.573 28.128 29.700 0.001 0.000 1.051 22 E HN 1.004 nan 8.360 nan 0.000 0.315 23 G N 0.863 109.665 108.800 0.002 0.000 2.490 23 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.214 23 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.214 23 G C 0.438 175.339 174.900 0.002 0.000 1.151 23 G CA 0.067 45.168 45.100 0.002 0.000 0.684 23 G HN 0.622 nan 8.290 nan 0.000 0.518 24 T N 5.444 120.000 114.554 0.002 0.000 2.794 24 T HA 0.535 4.885 4.350 -0.000 0.000 0.296 24 T C -2.284 172.417 174.700 0.002 0.000 0.949 24 T CA -0.542 61.559 62.100 0.002 0.000 1.101 24 T CB 1.776 70.645 68.868 0.002 0.000 0.905 24 T HN 0.221 nan 8.240 nan 0.000 0.516 25 P HA -0.039 nan 4.420 nan 0.000 0.257 25 P C 0.335 177.637 177.300 0.003 0.000 1.162 25 P CA -0.288 62.815 63.100 0.003 0.000 0.762 25 P CB -0.142 31.560 31.700 0.004 0.000 0.753 26 C N 7.491 126.793 119.300 0.003 0.000 2.590 26 C HA 0.092 4.552 4.460 -0.000 0.000 0.411 26 C C -0.802 174.189 174.990 0.003 0.000 1.420 26 C CA -1.137 57.883 59.018 0.003 0.000 1.643 26 C CB -0.813 26.930 27.740 0.003 0.000 2.528 26 C HN 0.491 nan 8.230 nan 0.000 0.606 27 P HA 0.079 nan 4.420 nan 0.000 0.236 27 P C 1.000 178.300 177.300 0.000 0.000 1.177 27 P CA 1.337 64.438 63.100 0.001 0.000 0.773 27 P CB 0.050 31.750 31.700 0.000 0.000 0.878 28 A N 0.281 123.101 122.820 0.000 0.000 1.850 28 A HA -0.105 4.215 4.320 -0.000 0.000 0.212 28 A C 2.139 179.723 177.584 0.000 0.000 1.208 28 A CA 1.566 53.603 52.037 -0.001 0.000 0.609 28 A CB -1.373 17.626 19.000 -0.001 0.000 0.860 28 A HN 0.394 nan 8.150 nan 0.000 0.448 29 C N -1.241 118.060 119.300 0.003 0.000 2.673 29 C HA 0.453 4.913 4.460 -0.000 0.000 0.274 29 C C 1.001 175.996 174.990 0.009 0.000 1.276 29 C CA -0.118 58.904 59.018 0.006 0.000 1.701 29 C CB -1.401 26.344 27.740 0.008 0.000 1.836 29 C HN 0.895 nan 8.230 nan 0.000 0.596 30 S N 0.216 115.920 115.700 0.007 0.000 3.706 30 S HA 0.002 4.471 4.470 -0.000 0.000 0.363 30 S C 1.332 175.937 174.600 0.009 0.000 0.999 30 S CA 1.069 59.274 58.200 0.008 0.000 1.143 30 S CB -2.215 60.992 63.200 0.010 0.000 0.902 30 S HN 2.424 nan 8.310 nan 0.000 0.476 31 G N 0.997 109.802 108.800 0.008 0.000 2.336 31 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.233 31 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.233 31 G C 0.843 175.749 174.900 0.009 0.000 1.053 31 G CA 0.494 45.599 45.100 0.008 0.000 0.625 31 G HN 0.537 nan 8.290 nan 0.000 0.511 32 K N 1.058 121.465 120.400 0.012 0.000 2.209 32 K HA 0.083 4.402 4.320 -0.000 0.000 0.204 32 K C 2.121 178.728 176.600 0.012 0.000 1.048 32 K CA 1.500 57.795 56.287 0.014 0.000 0.940 32 K CB -0.606 31.905 32.500 0.018 0.000 0.729 32 K HN 1.661 nan 8.250 nan 0.000 0.451 33 G N 0.707 109.513 108.800 0.010 0.000 2.148 33 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 33 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 33 G C -0.018 174.887 174.900 0.010 0.000 0.981 33 G CA 0.402 45.507 45.100 0.009 0.000 0.670 33 G HN 0.227 nan 8.290 nan 0.000 0.528 34 V N -0.092 119.829 119.914 0.012 0.000 3.077 34 V HA 0.708 4.828 4.120 -0.000 0.000 0.299 34 V C -0.898 175.206 176.094 0.017 0.000 1.276 34 V CA -0.882 61.427 62.300 0.014 0.000 0.993 34 V CB 2.209 34.042 31.823 0.017 0.000 1.076 34 V HN 0.326 nan 8.190 nan 0.000 0.434 35 I N 4.531 125.111 120.570 0.016 0.000 2.509 35 I HA 0.469 4.639 4.170 -0.000 0.000 0.293 35 I C -0.439 175.693 176.117 0.026 0.000 1.020 35 I CA -0.583 60.727 61.300 0.017 0.000 1.088 35 I CB 1.917 39.921 38.000 0.006 0.000 1.267 35 I HN 0.341 nan 8.210 nan 0.000 0.430 36 L N 4.485 125.731 121.223 0.039 0.000 2.417 36 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 36 L C 0.688 177.587 176.870 0.049 0.000 1.158 36 L CA -0.328 54.550 54.840 0.062 0.000 0.819 36 L CB 1.078 43.208 42.059 0.118 0.000 1.112 36 L HN 0.666 nan 8.230 nan 0.000 0.458 37 T N -1.394 113.195 114.554 0.058 0.000 2.862 37 T HA 0.405 4.754 4.350 -0.000 0.000 0.276 37 T C 1.163 175.909 174.700 0.077 0.000 0.974 37 T CA -0.162 61.967 62.100 0.047 0.000 0.966 37 T CB 1.562 70.454 68.868 0.039 0.000 1.072 37 T HN 0.614 nan 8.240 nan 0.000 0.538 38 A N 0.205 123.060 122.820 0.058 0.000 1.917 38 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 38 A C 2.374 180.025 177.584 0.112 0.000 1.182 38 A CA 2.302 54.390 52.037 0.084 0.000 0.633 38 A CB -1.324 17.707 19.000 0.051 0.000 0.819 38 A HN 0.907 nan 8.150 nan 0.000 0.448 39 Q N -0.339 119.505 119.800 0.073 0.000 2.119 39 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 39 Q C 1.868 177.909 176.000 0.069 0.000 0.972 39 Q CA 2.075 57.913 55.803 0.058 0.000 0.847 39 Q CB -0.813 27.945 28.738 0.034 0.000 0.903 39 Q HN 0.478 nan 8.270 nan 0.000 0.433 40 G N -1.002 107.850 108.800 0.087 0.000 2.430 40 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 40 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 40 G C 1.195 176.164 174.900 0.116 0.000 1.146 40 G CA 0.590 45.741 45.100 0.086 0.000 0.793 40 G HN 0.457 nan 8.290 nan 0.000 0.537 41 Y N 1.938 122.255 120.300 0.028 0.000 2.200 41 Y HA -0.085 4.464 4.550 -0.001 0.000 0.290 41 Y C 3.049 178.979 175.900 0.049 0.000 1.137 41 Y CA 1.954 60.073 58.100 0.033 0.000 1.163 41 Y CB -0.381 38.095 38.460 0.025 0.000 0.988 41 Y HN 0.175 nan 8.280 nan 0.000 0.518 42 T N 1.380 115.980 114.554 0.076 0.000 2.652 42 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 42 T C 2.073 176.776 174.700 0.004 0.000 1.039 42 T CA 1.960 64.071 62.100 0.019 0.000 1.153 42 T CB -0.645 68.252 68.868 0.049 0.000 0.863 42 T HN 0.289 nan 8.240 nan 0.000 0.428 43 L N 0.254 121.490 121.223 0.022 0.000 2.012 43 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 43 L C 2.526 179.438 176.870 0.070 0.000 1.073 43 L CA 1.218 56.093 54.840 0.058 0.000 0.748 43 L CB -0.615 41.470 42.059 0.044 0.000 0.891 43 L HN 0.266 nan 8.230 nan 0.000 0.431 44 L N -0.272 120.939 121.223 -0.019 0.000 2.156 44 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 44 L C 1.768 178.564 176.870 -0.122 0.000 1.095 44 L CA 1.758 56.565 54.840 -0.054 0.000 0.770 44 L CB -0.499 41.527 42.059 -0.055 0.000 0.914 44 L HN 0.107 nan 8.230 nan 0.000 0.439 45 D N -1.159 119.093 120.400 -0.246 0.000 2.097 45 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 45 D C 1.884 178.151 176.300 -0.055 0.000 0.984 45 D CA 1.550 55.397 54.000 -0.255 0.000 0.826 45 D CB -0.187 40.366 40.800 -0.412 0.000 0.973 45 D HN 0.373 nan 8.370 nan 0.000 0.460 46 F N 0.998 120.900 119.950 -0.079 0.000 2.095 46 F HA -0.179 4.348 4.527 0.000 0.000 0.298 46 F C 1.894 177.736 175.800 0.070 0.000 1.104 46 F CA 1.163 59.188 58.000 0.042 0.000 1.232 46 F CB -0.138 38.881 39.000 0.032 0.000 0.987 46 F HN -0.063 nan 8.300 nan 0.000 0.475 47 I N 0.345 120.895 120.570 -0.034 0.000 2.202 47 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 47 I C 2.339 178.368 176.117 -0.148 0.000 1.091 47 I CA 1.408 62.639 61.300 -0.115 0.000 1.368 47 I CB -1.597 36.407 38.000 0.007 0.000 1.058 47 I HN 0.338 nan 8.210 nan 0.000 0.410 48 Q N 0.366 120.094 119.800 -0.119 0.000 2.167 48 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 48 Q C 2.243 178.141 176.000 -0.171 0.000 0.970 48 Q CA 1.265 56.996 55.803 -0.120 0.000 0.855 48 Q CB -0.029 28.650 28.738 -0.098 0.000 0.911 48 Q HN 0.418 nan 8.270 nan 0.000 0.438 49 K N -0.578 119.680 120.400 -0.237 0.000 2.103 49 K HA -0.117 4.202 4.320 -0.000 0.000 0.204 49 K C 1.388 177.655 176.600 -0.555 0.000 1.052 49 K CA 0.978 57.038 56.287 -0.379 0.000 0.945 49 K CB 0.258 32.514 32.500 -0.407 0.000 0.722 49 K HN 0.313 nan 8.250 nan 0.000 0.443 50 H N -1.391 117.480 119.070 -0.332 0.000 3.058 50 H HA 0.066 4.622 4.556 -0.000 0.000 0.258 50 H C -0.231 174.951 175.328 -0.243 0.000 1.015 50 H CA -0.380 55.469 56.048 -0.331 0.000 1.210 50 H CB 0.414 29.841 29.762 -0.558 0.000 1.481 50 H HN 0.030 nan 8.280 nan 0.000 0.492 51 L N 3.143 124.291 121.223 -0.125 0.000 2.513 51 L HA -0.014 4.325 4.340 -0.000 0.000 0.272 51 L C 0.444 177.278 176.870 -0.060 0.000 1.187 51 L CA 0.286 55.077 54.840 -0.082 0.000 0.895 51 L CB 0.046 42.061 42.059 -0.073 0.000 1.147 51 L HN 0.206 nan 8.230 nan 0.000 0.483 52 N N 1.956 120.632 118.700 -0.039 0.000 2.661 52 N HA -0.236 4.503 4.740 -0.000 0.000 0.249 52 N C -0.136 175.355 175.510 -0.033 0.000 1.142 52 N CA 0.974 54.006 53.050 -0.030 0.000 0.727 52 N CB -0.764 37.706 38.487 -0.028 0.000 1.099 52 N HN 0.568 nan 8.380 nan 0.000 0.558 53 K N 0.000 120.378 120.400 -0.037 0.000 0.000 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 K CA 0.000 56.263 56.287 -0.039 0.000 0.000 53 K CB 0.000 32.453 32.500 -0.078 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000